CID 89130473

C9H17BO2 — CID 89130473

IUPAC—
SMILES[B]C[C@@](CC)(CCCC)C(=O)O
InChIInChI=1S/C9H17BO2/c1-3-5-6-9(4-2,7-10)8(11)12/h3-7H2,1-2H3,(H,11,12)/t9-/m1/s1
InChIKeyVWPXITRQQPZGIP-SECBINFHSA-N
MW168.05 g/mol
LogP2.24
Rot. Bonds6

About CID 89130473

CID 89130473 (PubChem CID 89130473) has the molecular formula C9H17BO2 and a molecular weight of 168.05 g/mol.

Molecular Properties

Compound NameCID 89130473
PubChem CID89130473
Molecular FormulaC9H17BO2
Molecular Weight168.05 g/mol
Exact Mass168.13
IUPAC Name—
SMILES[B]C[C@@](CC)(CCCC)C(=O)O
InChIInChI=1S/C9H17BO2/c1-3-5-6-9(4-2,7-10)8(11)12/h3-7H2,1-2H3,(H,11,12)/t9-/m1/s1
InChIKeyVWPXITRQQPZGIP-SECBINFHSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.05
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,2-diethylhexanoic acid;nickel
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2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
2-butyl-2-ethylnonanoic acid
CID 57042574
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2-ethyl-2-(3,3,3-trifluoropropyl)hexanoic acid
CID 79425699
2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid
CID 70237933
2-butyl-2-ethyl-5-methylhexanoic acid
CID 63402909
2,2-dibutylbutanedioic acid
CID 22052925
2,2-dibutyloctanoic acid;neodymium
CID 174758367

Frequently Asked Questions

What is the IUPAC name of CID 89130473?
The IUPAC name of CID 89130473 (CID 89130473) is not available.
What is the SMILES notation for CID 89130473?
The canonical SMILES for CID 89130473 is [B]C[C@@](CC)(CCCC)C(=O)O.
What is the InChIKey of CID 89130473?
The InChIKey is VWPXITRQQPZGIP-SECBINFHSA-N. The full InChI is InChI=1S/C9H17BO2/c1-3-5-6-9(4-2,7-10)8(11)12/h3-7H2,1-2H3,(H,11,12)/t9-/m1/s1.
What are the key properties of CID 89130473?
CID 89130473 has a molecular weight of 168.05 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89130473 is sourced from PubChem (CID 89130473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).